5287509 -OEChem-10191719373D 54 56 0 1 0 0 0 0 0999 V2000 -4.3930 -2.3726 -0.2682 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.5455 1.0778 -2.7757 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -2.6474 3.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -1.5668 -1.9771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 -3.9380 0.9458 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 2.2952 2.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6278 3.7074 1.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -1.2834 2.1797 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 -1.6617 2.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5738 -0.2696 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 0.1126 1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 -2.2364 0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 1.1678 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -1.6317 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0893 -3.3432 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -2.1489 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 1.7445 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 2.9331 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 -3.8604 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2774 -3.2631 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5751 -0.4631 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 0.8079 -0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 2.5148 0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 0.4633 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7148 1.9144 -1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -0.6484 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 0.8028 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0006 3.3548 1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 1.7948 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7147 3.5017 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 3.1416 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1614 -0.7841 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -0.6262 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9539 0.6262 1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.4610 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6839 -0.7768 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -0.9359 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -0.7687 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 2.7244 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4257 3.7787 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 -4.7280 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -3.6702 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 -0.2379 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 2.8085 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 0.3355 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 2.9155 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -2.3339 3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5672 4.2310 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6669 1.5145 -2.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6315 4.5504 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4785 3.9099 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2082 -3.4892 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 2.6942 3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 4.3250 2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 47 1 0 0 0 0 4 16 1 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 52 1 0 0 0 0 6 28 1 0 0 0 0 6 53 1 0 0 0 0 7 28 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 22 2 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 28 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 22 43 1 0 0 0 0 23 30 2 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > DB02106 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KIRQJXNQGZAKGR-UHFFFAOYSA-N/SDF?record_type=3d > OC(O)CC1=CC(Br)=C(OC2=CC(C(O)NCCC3=CC=CC=C3)=C(O)C=C2)C(Br)=C1 > InChI=1S/C23H23Br2NO5/c24-18-10-15(12-21(28)29)11-19(25)22(18)31-16-6-7-20(27)17(13-16)23(30)26-9-8-14-4-2-1-3-5-14/h1-7,10-11,13,21,23,26-30H,8-9,12H2 > KIRQJXNQGZAKGR-UHFFFAOYSA-N > C23H23Br2NO5 > 553.24 > 550.994298145 > 5 > 54 > 0.9678664482662863 > 49.219676996056364 > 1 > 5 > 0 > 0 > 2-[3,5-dibromo-4-(4-hydroxy-3-{hydroxy[(2-phenylethyl)amino]methyl}phenoxy)phenyl]ethane-1,1-diol > 3.82 > 4.442996550479381 > -4.83 > 1 > 1 > 3 > 1 > 12.361355412361393 > 9.595732051292783 > 8.540750963440203 > 102.18 > 125.88199999999998 > 9 > 0 > 8.16e-03 g/l > tetrahydrofolic acid > 0 $$$$